[gmx-users] about water models

Berk Hess gmx3 at hotmail.com
Wed Mar 31 14:40:02 CEST 2010

Ah, commercial time again.
Have a look at:
B. Hess and N. van der Vegt 

 Hydration Thermodynamic Properties of Amino Acid Analogues: A
Systematic Comparison of Biomolecular Force Fields and Water Models  

   J. Phys. Chem. B 110, 17616 (2006)


From: alanwilter at gmail.com
Date: Wed, 31 Mar 2010 13:35:41 +0100
To: gmx-users at gromacs.org
Subject: [gmx-users] about water models

Hello there,
I was rereading 
[1] van der Spoel, D., van Maaren, P., and Berendsen, H. A systematic study of water models for molecular simulation: Derivation of water models optimized for use with a reaction field. Journal of Chemical Physics 108, 24 (June 1998), 10220–10230.

and was wondering if there's something newer. I mean, I am looking for water models comparisons, maybe using different force fields (my interest is amber ff, but if oplsaa would nice).
In the end I would like to hear from users here if SPC/E is as it seems the ultimate water model for simulations or proteins and DNA without lipids. And if using membranes, what would be the water model recommended.

Suggestion of references for reading are more than welcome.
Alan Wilter Sousa da Silva, D.Sc.
PDBe group, PiMS project http://www.pims-lims.org/

EMBL - EBI, Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD, UK
+44 (0)1223 492 583 (office)

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